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MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Theory and applications of the generalized born solvation model in macromolecular simulations
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Free energy calculations of the interactions of c‐Jun‐based synthetic peptides with the c‐Fos protein
inferredcites →https://doi.org/10.1002/jcc.10379openalex-snapshot
Converging free energy estimates: MM‐PB(GB)SA studies on the protein–protein complex Ras–Raf
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Scalable molecular dynamics with NAMD
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The Amber biomolecular simulation programs
inferredcites →https://doi.org/10.1002/jcc.21366openalex-snapshot
How to obtain statistically converged MM/GBSA results
inferredcites →https://doi.org/10.1002/jcc.21372openalex-snapshot
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
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Using multiple structure alignments, fast model building, and energetic analysis in fold recognition and homology modeling
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Exploring protein native states and large‐scale conformational changes with a modified generalized born model
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Kinetic Determination of Focal Adhesion Protein Formation
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Algorithmic Challenges in Computational Molecular Biophysics
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BODIL: a molecular modeling environment for structure-function analysis and drug design
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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
inferredcites →https://doi.org/10.1016/j.febslet.2004.04.099openalex-snapshot
Interaction of filamin A with the integrin β7 cytoplasmic domain: role of alternative splicing and phosphorylation
inferredcites →https://doi.org/10.1016/j.jmb.2009.08.035openalex-snapshot
The Regulation Mechanism for the Auto-Inhibition of Binding of Human Filamin A to Integrin
inferredcites →https://doi.org/10.1016/j.molcel.2006.01.011openalex-snapshot
The Molecular Basis of Filamin Binding to Integrins and Competition with Talin
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Exploring kainate receptor pharmacology using molecular dynamics simulations
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Structural Basis for Vertebrate Filamin Dimerization
inferredcites →https://doi.org/10.1016/j.tcb.2009.12.001openalex-snapshot
Filamins in cell signaling, transcription and organ development
inferredcites →https://doi.org/10.1016/s0076-6879(97)77028-9openalex-snapshot
[26] Raster3D: Photorealistic molecular graphics
inferredcites →https://doi.org/10.1016/s0167-4889(01)00072-6openalex-snapshot
Structural and functional aspects of filamins
inferredcites →https://doi.org/10.1021/ar000033jopenalex-snapshot
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
inferredcites →https://doi.org/10.1021/bi2003229openalex-snapshot
Evidence for Multisite Ligand Binding and Stretching of Filamin by Integrin and Migfilin
inferredcites →https://doi.org/10.1021/ci100275aopenalex-snapshot
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ci1004527openalex-snapshot
Comparison of Virtual High-Throughput Screening Methods for the Identification of Phosphodiesterase-5 Inhibitors
inferredcites →https://doi.org/10.1021/ci2000055openalex-snapshot
Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated by Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ja990935jopenalex-snapshot
Computational Alanine Scanning To Probe Protein−Protein Interactions: A Novel Approach To Evaluate Binding Free Energies
inferredcites →https://doi.org/10.1038/35052082openalex-snapshot
Filamins as integrators of cell mechanics and signalling
inferredcites →https://doi.org/10.1038/sj.emboj.7601827openalex-snapshot
Structure of three tandem filamin domains reveals auto‐inhibition of ligand binding
inferredcites →https://doi.org/10.1039/c2cp23961bopenalex-snapshot
Will molecular dynamics simulations of proteins ever reach equilibrium?
inferredcites →https://doi.org/10.1063/1.464397openalex-snapshot
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
inferredcites →https://doi.org/10.1063/1.470648openalex-snapshot
Constant pressure molecular dynamics simulation: The Langevin piston method
inferredcites →https://doi.org/10.1073/pnas.1211274109openalex-snapshot
Dynamic force sensing of filamin revealed in single-molecule experiments
inferredcites →https://doi.org/10.1074/jbc.m109.019661openalex-snapshot
Atomic Structures of Two Novel Immunoglobulin-like Domain Pairs in the Actin Cross-linking Protein Filamin
inferredcites →https://doi.org/10.1074/jbc.m109.060954openalex-snapshot
Identification and Characterization of Multiple Similar Ligand-binding Repeats in Filamin
inferredcites →https://doi.org/10.1074/jbc.m512527200openalex-snapshot
Multiple Conformations of Phosphodiesterase-5
inferredcites →https://doi.org/10.1074/jbc.m802592200openalex-snapshot
Structural Basis of the Migfilin-Filamin Interaction and Competition with Integrin β Tails
inferredcites →https://doi.org/10.1074/jbc.m807719200openalex-snapshot
Migfilin, a Molecular Switch in Regulation of Integrin Activation
inferredcites →https://doi.org/10.1083/jcb.111.3.1089openalex-snapshot
Human endothelial actin-binding protein (ABP-280, nonmuscle filamin): a molecular leaf spring.
inferredcites →https://doi.org/10.1093/bioinformatics/btr590openalex-snapshot
Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank
inferredcites →https://doi.org/10.1107/s0021889883010985openalex-snapshot
Analytical molecular surface calculation
inferredcites →https://doi.org/10.1107/s0021889891004399openalex-snapshot
MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures
inferredcites →https://doi.org/10.1107/s0021889892009944openalex-snapshot
PROCHECK: a program to check the stereochemical quality of protein structures
inferredcites →https://doi.org/10.1182/blood-2005-10-3964openalex-snapshot
The structure of the GPIb–filamin A complex
inferredcites →https://doi.org/10.1182/blood-2007-12-127795openalex-snapshot
β2 integrin phosphorylation on Thr758 acts as a molecular switch to regulate 14-3-3 and filamin binding
inferredcites →https://doi.org/10.1371/journal.pcbi.0020001openalex-snapshot
Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain
inferredcites →https://doi.org/10.1371/journal.pone.0047604openalex-snapshot
Structural Mechanism of N-Methyl-D-Aspartate Receptor Type 1 Partial Agonism
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X-ray crystallography: assessment and validation of protein–small molecule complexes for drug discovery
inferredcites →https://doi.org/10.4049/jimmunol.154.7.3461openalex-snapshot
Direct interaction of filamin (ABP-280) with the beta 2-integrin subunit CD18.
inferredcites →https://doi.org/10.7150/ijbs.5577openalex-snapshot
Inhibition of Filamin-A Reduces Cancer Metastatic Potential
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inferred← citeshttps://doi.org/10.1016/j.ijpddr.2024.100548openalex-snapshot
Repurposing DrugBank compounds as potential Plasmodium falciparum class 1a aminoacyl tRNA synthetase multi-stage pan-inhibitors with a specific focus on mitomycin
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2023.122621openalex-snapshot
Integration of terpesomes loaded Levocetrizine dihydrochloride gel as a repurposed cure for Methicillin-Resistant Staphylococcus aureus (MRSA)-Induced skin infection; D-optimal optimization, ex-vivo, in-silico, and in-vivo studies
inferred← citeshttps://doi.org/10.1016/j.imu.2022.100993openalex-snapshot
Inhibitory potential of a benzoxazole derivative, 4FI against SNRPG∼RING finger domain protein complex as a lead compound in the discovery of anti-cancer drugs: A molecular dynamics simulation approach
inferred← citeshttps://doi.org/10.1016/j.imu.2022.101074openalex-snapshot
A computational evaluation of structural stability of omicron and delta mutations of SARS-CoV-2 spike proteins and human ACE-2 interactions
inferred← citeshttps://doi.org/10.1016/j.insi.2025.100090openalex-snapshot
Integrating the knowledge of traditional medicine to identify potential anti-viral drug against Human Norovirus (HNV); a molecular docking, simulation and network pharmacology analysis
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100536openalex-snapshot
In silico approaches of Zingiber officinale-derived gingerols and shogaols as potential PKCα-interacting compounds: Molecular docking and dynamics simulation analysis
inferred← citeshttps://doi.org/10.1016/j.jaim.2025.101253openalex-snapshot
Exploring the pharmacokinetic interactions between cisplatin and Triphala through in-vitro, in-vivo, and in-silico approaches – A pilot study to bridge modern medicine with Ayurveda
inferred← citeshttps://doi.org/10.1016/j.jep.2026.122357openalex-snapshot
Potential wound healing effects of Combretum aculeatum Vent. aerial parts; FOXO1/MIP2 modulation supported by LC-QTOF-MS/MS and molecular docking approaches
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.10.012openalex-snapshot
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.12.006openalex-snapshot
Identification of estrogen receptor α ligands with virtual screening techniques
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108035openalex-snapshot
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108185openalex-snapshot
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108201openalex-snapshot
Inhibitory mechanism of Ambroxol and Bromhexine Hydrochlorides as potent blockers of molecular interaction between SARS-CoV-2 spike protein and human angiotensin-converting Enzyme-2
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108540openalex-snapshot
Identification of key mutations responsible for the enhancement of receptor-binding affinity and immune escape of SARS-CoV-2 Omicron variant
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.115733openalex-snapshot
Synthesis, molecular dynamics, antimicrobial activity and wound healing application of new methylidene dyes based on pyrrolinone esters
inferred← citeshttps://doi.org/10.1016/j.meegid.2022.105237openalex-snapshot
Designing efficient multi-epitope peptide-based vaccine by targeting the antioxidant thioredoxin of bancroftian filarial parasite
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128532openalex-snapshot
In silico study reveals existing drugs as α-glucosidase inhibitors: Structure-based virtual screening validated by experimental investigation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130454openalex-snapshot
Betulinic acid purified from Alstonia boonei inhibits folate biosynthesis in malarial Plasmodium, enhances mitochondrial pore opening and F1F0 ATPase in mice
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132442openalex-snapshot
One-step synthesis of picolinohydrazides from fusaric acid: DFT, structural characterization and molecular inhibitory studies on metastatic tumor-derived exosomal and non-exosomal proteins
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134791openalex-snapshot
Novel fluorophenyl tethered thiazole and chalcone analogues as potential anti-tubercular agents: Design, synthesis, biological and in silico evaluations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137573openalex-snapshot
Click synthesis, anticancer and molecular docking evaluation of some hexahydro-6H-indolo[2,3-b]quinoxalines incorporated triazole moiety
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139734openalex-snapshot
Structural studies, DFT computational analysis and inhibitory potential of (E)-N'-(2-bromophenyl)-N-(2,6-diisopropylphenyl)formamidine against CDK1 and CDK2
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140245openalex-snapshot
Targeting cancer with novel tetra-1,2,3-triazole hybrids: Synthesis, biological evaluation, and molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141724openalex-snapshot
Development of some derivatives of pyrimidine-5-carbonitrile as inhibitors of PI3K and screening of their anticancer activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141994openalex-snapshot
Design, synthesis, and biological evaluation of 1,2,4-triazolo[1,5-a][1,3,5]triazine derivatives as E. coli DNA gyrase inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147215openalex-snapshot
Multitarget anti-inflammatory celecoxib-based hybrids: Design, synthesis, and mechanistic evaluation of COX-2/5-LOX/sEH modulation with liposomal formulation, ADMET profiling, and molecular dynamics studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147569openalex-snapshot
A novel hydrazone Schiff base ligand with antitubercular potential and its nickel(II) complex: Synthesis, DFT study, molecular docking, and dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.neuropharm.2022.109263openalex-snapshot
Pharmacological characterization of novel synthetic opioids: Isotonitazene, metonitazene, and piperidylthiambutene as potent μ-opioid receptor agonists
inferred← citeshttps://doi.org/10.1016/j.phyplu.2022.100281openalex-snapshot
Analgesic and Anti-inflammatory Activities of Trayodashang Guggulu, an Ayurvedic Formulation
inferred← citeshttps://doi.org/10.1016/j.redox.2020.101500openalex-snapshot
Breaking the vicious loop between inflammation, oxidative stress and coagulation, a novel anti-thrombus insight of nattokinase by inhibiting LPS-induced inflammation and oxidative stress
inferred← citeshttps://doi.org/10.1016/j.sciaf.2022.e01279openalex-snapshot
Molecular modeling identification of potential drug candidates from selected African plants against SARS-CoV-2 key druggable proteins
inferred← citeshttps://doi.org/10.1016/j.sciaf.2025.e02634openalex-snapshot
Computational screening campaign reveal natural candidates as potential ASK1 inhibitors: Pharmacophore modeling, molecular docking, MMGBSA calculations, ADMET prediction, and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1016/j.virusres.2021.198522openalex-snapshot
Structural modelling of SARS-CoV-2 alpha variant (B.1.1.7) suggests enhanced furin binding and infectivity
inferred← citeshttps://doi.org/10.1021/acs.jafc.4c07514openalex-snapshot
Rational Design and Engineering of 3-O-Sulfotransferase 1 Based on Enzyme Affinity for Improved Enzymatic Heparin Preparation
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00198openalex-snapshot
Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01115openalex-snapshot
Practical Guidance for Consensus Scoring and Force Field Selection in Protein–Ligand Binding Free Energy Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00745openalex-snapshot
SurfPB: A GPU-Accelerated Electrostatic Calculation and Visualization Tool for Biomolecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01340openalex-snapshot
On-the-Fly Sequential Design of Simple Peptides
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00196openalex-snapshot
Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00445openalex-snapshot
Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00734openalex-snapshot
Interaction Entropy for Computational Alanine Scanning
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00248openalex-snapshot
Accurate and Efficient Calculation of Protein–Protein Binding Free Energy-Interaction Entropy with Residue Type-Specific Dielectric Constants
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00862openalex-snapshot
In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00886openalex-snapshot
Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00852openalex-snapshot
Systematic Development of Peptide Inhibitors Targeting the CXCL12/HMGB1 Interaction
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c07890openalex-snapshot
Computational Design of 25-mer Peptide Binders of SARS-CoV‑2
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c00778openalex-snapshot
Integrated Approach to Interaction Studies of Pyrene Derivatives with Bovine Serum Albumin: Insights from Theory and Experiment
inferred← citeshttps://doi.org/10.1021/acscatal.5c00444openalex-snapshot
Regioselectivity Switching in CYP107Pdh-Catalyzed VD3 Hydroxylation: A Structure-Guided Approach To Improve Calcidiol Production
inferred← citeshttps://doi.org/10.1021/acscatal.9b04907openalex-snapshot
Catalysis by the Non-Heme Iron(II) Histone Demethylase PHF8 Involves Iron Center Rearrangement and Conformational Modulation of Substrate Orientation
inferred← citeshttps://doi.org/10.1021/acschemneuro.0c00758openalex-snapshot
Structure-Based Approaches to Classify the Functional Impact of ZBTB18 Missense Variants in Health and Disease
inferred← citeshttps://doi.org/10.1021/acsomega.1c00123openalex-snapshot
Substrate Selectivity of Coumarin Derivatives by Human CYP1 Enzymes: In Vitro Enzyme Kinetics and In Silico Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.2c04743openalex-snapshot
Structural Elucidation of Relevant Gibberellic Acid Impurities and In Silico Investigation of Their Interaction with Soluble Gibberellin Receptor GID1
inferred← citeshttps://doi.org/10.1021/acsomega.3c06313openalex-snapshot
In Silico Insights into the Arsenic Binding Mechanism Deploying Application of Computational Biology-Based Toolsets
inferred← citeshttps://doi.org/10.1021/acsomega.3c08481openalex-snapshot
Coupling of SARS-CoV-2 to Aβ Amyloid Fibrils
inferred← citeshttps://doi.org/10.1021/acsomega.4c11530openalex-snapshot
Investigating the Inhibitory Potential of Halogenated Quinoline Derivatives against MAO‑A and MAO-B: Synthesis, Crystal Structure, Density Functional Theory, and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acsomega.6c01267openalex-snapshot
Boswellia carterii Essential Oil and Constituents Alleviate Anxiety-like Behavior in Zebrafish Larvae Model
inferred← citeshttps://doi.org/10.1021/bi501014wopenalex-snapshot
Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide
inferred← citeshttps://doi.org/10.1038/ncomms5656openalex-snapshot
Documentation and localization of force-mediated filamin A domain perturbations in moving cells
inferred← citeshttps://doi.org/10.1038/s41467-024-45193-3openalex-snapshot
Antiviral fibrils of self-assembled peptides with tunable compositions
inferred← citeshttps://doi.org/10.1038/s41598-020-75123-4openalex-snapshot
An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing perspectives
inferred← citeshttps://doi.org/10.1038/s41598-021-00684-xopenalex-snapshot
Computational redesign of Fab CC12.3 with substantially better predicted binding affinity to SARS-CoV-2 than human ACE2 receptor
inferred← citeshttps://doi.org/10.1038/s41598-021-94873-3openalex-snapshot
Computational design of SARS-CoV-2 peptide binders with better predicted binding affinities than human ACE2 receptor
inferred← citeshttps://doi.org/10.1038/s41598-023-39568-7openalex-snapshot
Identification of potent anti-Candida metabolites produced by the soft coral associated Streptomyces sp. HC14 using chemoinformatics
inferred← citeshttps://doi.org/10.1038/s41598-023-42442-1openalex-snapshot
Computational redesign of Beta-27 Fab with substantially better predicted binding affinity to the SARS-CoV-2 Omicron variant than human ACE2 receptor
inferred← citeshttps://doi.org/10.1038/s41598-024-51728-xopenalex-snapshot
Isatin-tethered halogen-containing acylhydrazone derivatives as monoamine oxidase inhibitor with neuroprotective effect
inferred← citeshttps://doi.org/10.1038/s41598-024-59489-3openalex-snapshot
In silico exploration of phenolics as modulators of penicillin binding protein (PBP) 2× of Streptococcus pneumoniae
inferred← citeshttps://doi.org/10.1038/s41598-024-71198-5openalex-snapshot
Assessment of the in vitro anti-diabetic activity with molecular dynamic simulations of limonoids isolated from Adalia lemon peels
inferred← citeshttps://doi.org/10.1038/s41598-024-75059-zopenalex-snapshot
Deciphering the multi-scale mechanism of herbal phytoconstituents in targeting breast cancer: a computational pharmacological perspective
inferred← citeshttps://doi.org/10.1038/s41598-025-01448-7openalex-snapshot
Repurposing FDA approved drugs for psoriasis indications through integrated molecular docking, one-SVM algorithm, and molecular dynamics simulation approaches
inferred← citeshttps://doi.org/10.1038/s41598-025-07433-4openalex-snapshot
Development of a candidate mRNA vaccine based on Multi-Peptide targeting VP4 of rotavirus A: an immunoinformatics and molecular dynamics approach
inferred← citeshttps://doi.org/10.1038/s41598-025-19442-4openalex-snapshot
Anti-inflammatory and cytotoxic assessment of flavonoids isolated from Viola odorata flowers with computer-guided docking study
inferred← citeshttps://doi.org/10.1038/s41598-025-22987-zopenalex-snapshot
Targeting cancer and SARS-CoV-2: phytochemical, biological and molecular dynamic investigations of Sargassum aquifolium and Galaxaura rugosa
inferred← citeshttps://doi.org/10.1038/s41598-025-31238-0openalex-snapshot
Pharmacological evaluation as analgesic and anti-inflammatory and molecular docking of newly synthesized nitrogen heterocyclic derivatives
inferred← citeshttps://doi.org/10.1038/s41598-026-45654-3openalex-snapshot
Synthesis, antioxidant and antimicrobial activities, molecular docking study of new pyrimidine derivatives
inferred← citeshttps://doi.org/10.1038/s41598-026-52470-2openalex-snapshot
Comparative insecticidal efficacy and biochemical impact of nano-encapsulated citronella and geranium essential oils against Spodoptera littoralis (Lepidoptera: Noctuidae)
inferred← citeshttps://doi.org/10.1038/s41929-024-01281-7openalex-snapshot
An efficient catalytic route in haem peroxygenases mediated by O2/small-molecule reductant pairs for sustainable applications
inferred← citeshttps://doi.org/10.1038/s42255-026-01492-1openalex-snapshot
iNOS modulates inflammatory responses in an NO-independent manner through direct interaction with IRG1 in mitochondria
inferred← citeshttps://doi.org/10.1038/srep24379openalex-snapshot
Structural insights and functional implications of inter-individual variability in β2-adrenergic receptor
inferred← citeshttps://doi.org/10.1039/c6cp03670hopenalex-snapshot
Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking
inferred← citeshttps://doi.org/10.1039/c6mb00030dopenalex-snapshot
A systematic molecular dynamics approach to the study of peptide Keap1–Nrf2 protein–protein interaction inhibitors and its application to p62 peptides
inferred← citeshttps://doi.org/10.1039/c7ra01376kopenalex-snapshot
Delving into Zika virus structural dynamics – a closer look at NS3 helicase loop flexibility and its role in drug discovery
inferred← citeshttps://doi.org/10.1039/c8ra08427kopenalex-snapshot
Allosteric inhibition induces an open WPD-loop: a new avenue towards glioblastoma therapy
inferred← citeshttps://doi.org/10.1039/c9cp05635aopenalex-snapshot
Computational approaches to studying methylated H4K20 recognition by DNA repair factor 53BP1
inferred← citeshttps://doi.org/10.1039/d0nj03828hopenalex-snapshot
The structure-based virtual screening of non-benzofuran inhibitors against M. tuberculosis Pks13-TE for anti-tuberculosis phenotypic discovery
inferred← citeshttps://doi.org/10.1039/d1cp01075aopenalex-snapshot
Quantitative analysis of ACE2 binding to coronavirus spike proteins: SARS-CoV-2 vs. SARS-CoV and RaTG13
inferred← citeshttps://doi.org/10.1039/d1cp01611copenalex-snapshot
Molecular insights into the binding variance of the SARS-CoV-2 spike with human, cat and dog ACE2 proteins
inferred← citeshttps://doi.org/10.1039/d1cp04005gopenalex-snapshot
Mechanistic insights into the effects of key mutations on SARS-CoV-2 RBD–ACE2 binding
inferred← citeshttps://doi.org/10.1039/d1nj02296bopenalex-snapshot
A computational prospective on isoform-selective CB2 inhibitors
inferred← citeshttps://doi.org/10.1039/d1ra04694bopenalex-snapshot
The SARS-CoV-2 B.1.618 variant slightly alters the spike RBD–ACE2 binding affinity and is an antibody escaping variant: a computational structural perspective
inferred← citeshttps://doi.org/10.1039/d2cp01975bopenalex-snapshot
Recognition between CD147 and cyclophilin A deciphered by accelerated molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/d2cp03012hopenalex-snapshot
Structural basis for the mutation-induced dysfunction of the human IL-15/IL-15α receptor complex
inferred← citeshttps://doi.org/10.1039/d2cp04349aopenalex-snapshot
Investigation on the interaction mechanism of different SARS-CoV-2 spike variants with hACE2: insights from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/d3cp01402aopenalex-snapshot
Utilization of DNA and 2D metal oxide interaction for an optical biosensor
inferred← citeshttps://doi.org/10.1039/d3nj02676kopenalex-snapshot
Insecticide discovery by drug repurposing: new synergistic inhibitors against Periplaneta americana
inferred← citeshttps://doi.org/10.1039/d3nj05761eopenalex-snapshot
Click synthesis of novel 6-((1 H -1,2,3-triazol-4-yl)methyl)-6 H -indolo[2,3- b ]quinoxalines for in vitro anticancer evaluation and docking studies
inferred← citeshttps://doi.org/10.1039/d4dd00006dopenalex-snapshot
Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
inferred← citeshttps://doi.org/10.1039/d5cp00308copenalex-snapshot
Optimization of nanobody caplacizumab via computational design
inferred← citeshttps://doi.org/10.1039/d5cp01778eopenalex-snapshot
Selectivity mechanism of the PB2 cap-binding domain of influenza A and B viruses for methylated cap analogs: insights from MD simulations
inferred← citeshttps://doi.org/10.1039/d6cp02084dopenalex-snapshot
Computational rescue of antibody binding to monkeypox virus E8L: from electrostatic repulsion to salt bridge-enhanced affinity
inferred← citeshttps://doi.org/10.1039/d6cy00114aopenalex-snapshot
Multifunctional switch mediates the catalytic activity and product ratio in fungal CYP512W2
inferred← citeshttps://doi.org/10.1039/d6ra05392kopenalex-snapshot
Novel bis(benzylidene)-6-methyl-2-thiouracil derivatives: design, synthesis, and molecular docking as potential antimicrobial agents against multidrug-resistant pathogenic bacteria
inferred← citeshttps://doi.org/10.1080/07391102.2016.1260496openalex-snapshot
Probing the binding mechanism of mercaptoguanine derivatives as inhibitors of HPPK by docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2018.1483840openalex-snapshot
A novel compound purified from Alstonia boonei inhibits Plasmodium falciparum lactate dehydrogenase and plasmepsin II
inferred← citeshttps://doi.org/10.1080/07391102.2018.1552624openalex-snapshot
Unravelling the binding affinity between model transport protein and a prospective tuberculosis therapeutic agent: a spectroscopic and theoretical simulation exploration
inferred← citeshttps://doi.org/10.1080/07391102.2019.1618734openalex-snapshot
Exploring the binding mechanism between methylene blue and ovalbumin using spectroscopic analyses and computational simulations
inferred← citeshttps://doi.org/10.1080/07391102.2019.1664330openalex-snapshot
Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation
inferred← citeshttps://doi.org/10.1080/07391102.2019.1699861openalex-snapshot
Computational investigation reveals Picrasidine C as selective PPARα lead: binding pattern, selectivity mechanism and ADME/tox profile
inferred← citeshttps://doi.org/10.1080/07391102.2020.1713892openalex-snapshot
Molecular basis of SMAC-XIAP binding and the effect of electrostatic polarization
inferred← citeshttps://doi.org/10.1080/07391102.2020.1796803openalex-snapshot
Revealing the role of fluorine pharmacophore in chalcone scaffold for shifting the MAO-B selectivity: investigation of a detailed molecular dynamics and quantum chemical study
inferred← citeshttps://doi.org/10.1080/07391102.2020.1803140openalex-snapshot
A self-assembled polymer therapeutic for simultaneously enhancing solubility and antimicrobial activity and lowering serum albumin binding of fusidic acid
inferred← citeshttps://doi.org/10.1080/07391102.2020.1821780openalex-snapshot
Molecular dynamic mechanism(s) of inhibition of bioactive antiviral phytochemical compounds targeting cytochrome P450 3A4 and P-glycoprotein
inferred← citeshttps://doi.org/10.1080/07391102.2020.1830852openalex-snapshot
Using structural analysis to explore the role of hepatitis B virus mutations in immune escape from liver cancer in Chinese, European and American populations
inferred← citeshttps://doi.org/10.1080/07391102.2021.1882341openalex-snapshot
Investigation of sphingosine kinase 1 inhibitory potential of cinchonine and colcemid targeting anticancer therapy
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